(3R,4S)-2-(2-methoxyethyl)-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one

C26H28N4O3S — CID 92686504

IUPAC(3R,4S)-2-(2-methoxyethyl)-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
SMILESCOCCN1C(=O)c2ccccc2[C@H](C(=O)N2CCN(c3ccccn3)CC2)[C@@H]1c1cccs1
InChIInChI=1S/C26H28N4O3S/c1-33-17-16-30-24(21-9-6-18-34-21)23(19-7-2-3-8-20(19)25(30)31)26(32)29-14-12-28(13-15-29)22-10-4-5-11-27-22/h2-11,18,23-24H,12-17H2,1H3/t23-,24-/m0/s1
InChIKeyKCSMMKKWHQXWFC-ZEQRLZLVSA-N
MW476.60 g/mol
LogP3.42
Rot. Bonds6

About (3R,4S)-2-(2-methoxyethyl)-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one

(3R,4S)-2-(2-methoxyethyl)-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one (PubChem CID 92686504) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is (3R,4S)-2-(2-methoxyethyl)-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name(3R,4S)-2-(2-methoxyethyl)-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
PubChem CID92686504
Molecular FormulaC26H28N4O3S
Molecular Weight476.60 g/mol
Exact Mass476.19
IUPAC Name(3R,4S)-2-(2-methoxyethyl)-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
SMILESCOCCN1C(=O)c2ccccc2[C@H](C(=O)N2CCN(c3ccccn3)CC2)[C@@H]1c1cccs1
InChIInChI=1S/C26H28N4O3S/c1-33-17-16-30-24(21-9-6-18-34-21)23(19-7-2-3-8-20(19)25(30)31)26(32)29-14-12-28(13-15-29)22-10-4-5-11-27-22/h2-11,18,23-24H,12-17H2,1H3/t23-,24-/m0/s1
InChIKeyKCSMMKKWHQXWFC-ZEQRLZLVSA-N
XLogP3.42
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

2-(2-methoxyethyl)-4-(4-phenylpiperazine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
CID 22549068
4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-methylpropyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
CID 22549253
4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2-(2-methylpropyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
CID 22549304
(3S,4R)-2-(2-methylpropyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
CID 92686577
(3S,4R)-4-(4-benzylpiperazine-1-carbonyl)-2-(2-methoxyethyl)-3-phenyl-3,4-dihydroisoquinolin-1-one
CID 93020463
2-(2-methoxyethyl)-N-[(2-methoxyphenyl)methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549066
2-(2-methoxyethyl)-1-oxo-N-(3-propan-2-yloxypropyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549119
N-(4-benzylphenyl)-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 67368166
N-[(2-chlorophenyl)methyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549164
(3S,4S)-2-(2-methoxyethyl)-1-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 129419509
(3R,4S)-N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 98224555
2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-N-[4-(1,2,4-triazol-1-yl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 46207924

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-2-(2-methoxyethyl)-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of (3R,4S)-2-(2-methoxyethyl)-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one (CID 92686504) is (3R,4S)-2-(2-methoxyethyl)-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for (3R,4S)-2-(2-methoxyethyl)-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for (3R,4S)-2-(2-methoxyethyl)-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one is COCCN1C(=O)c2ccccc2[C@H](C(=O)N2CCN(c3ccccn3)CC2)[C@@H]1c1cccs1.
What is the InChIKey of (3R,4S)-2-(2-methoxyethyl)-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
The InChIKey is KCSMMKKWHQXWFC-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H28N4O3S/c1-33-17-16-30-24(21-9-6-18-34-21)23(19-7-2-3-8-20(19)25(30)31)26(32)29-14-12-28(13-15-29)22-10-4-5-11-27-22/h2-11,18,23-24H,12-17H2,1H3/t23-,24-/m0/s1.
What are the key properties of (3R,4S)-2-(2-methoxyethyl)-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
(3R,4S)-2-(2-methoxyethyl)-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one has a molecular weight of 476.60 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-2-(2-methoxyethyl)-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 92686504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).